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The effect of weak intermolecular interactions on the NMR shielding constant in N2
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2019-12-11 , DOI: 10.1002/mrc.4943
Michał Hapka 1 , Michał Jaszuński 2
Affiliation  

Ab initio calculations are applied to examine the influence of the intermolecular interactions on the shielding constant in gaseous nitrogen. An accurate literature potential energy surface and the nuclear magnetic resonance shielding surface of the N2–N2 complex calculated in this work provide results in satisfactory agreement with the available experimental estimates of the effect.

中文翻译:

弱分子间相互作用对 N2 中 NMR 屏蔽常数的影响

Ab initio 计算用于检查分子间相互作用对气态氮中屏蔽常数的影响。在这项工作中计算的 N2-N2 复合物的准确文献势能面和核磁共振屏蔽面提供的结果与可用的效应实验估计结果令人满意地一致。
更新日期:2019-12-11
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